PC-Compounds ::= { { id { id cid 5464207 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { s, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 13, 10, 16, 11, 17, 16, 34, 17, 35, 14, 15, 10, 18, 20, 21, 11, 19, 22, 23, 24, 25, 26, 27, 14, 16, 15, 17, 15, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 14, right 16, rtop 2, rbottom 4, parity same, type planar }, planar { left 13, ltop 1, lbottom 15, right 17, rtop 3, rbottom 5, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -1, 10, -4 }, { -3471, 10, -3 }, { 3471, 10, -3 }, { -3021, 10, -3 }, { 30211, 10, -4 }, { -13878, 10, -4 }, { 1388, 10, -3 }, { -57164, 10, -4 }, { 57164, 10, -4 }, { -48355, 10, -4 }, { 48355, 10, -4 }, { -1261, 10, -3 }, { 12609, 10, -4 }, { -7504, 10, -4 }, { 7504, 10, -4 }, { -25666, 10, -4 }, { 25666, 10, -4 }, { -71923, 10, -4 }, { 71922, 10, -4 }, { -5487, 10, -3 }, { -54775, 10, -4 }, { 54869, 10, -4 }, { 54776, 10, -4 }, { -50469, 10, -4 }, { -50447, 10, -4 }, { 5047, 10, -3 }, { 50447, 10, -4 }, { -745, 10, -2 }, { -78015, 10, -4 }, { -74601, 10, -4 }, { 74501, 10, -4 }, { 78015, 10, -4 }, { 74601, 10, -4 }, { -22443, 10, -4 }, { 22444, 10, -4 } }, y { { -17465, 10, -4 }, { 2146, 10, -4 }, { 2145, 10, -4 }, { -21522, 10, -4 }, { -21522, 10, -4 }, { 18487, 10, -4 }, { 18486, 10, -4 }, { 10493, 10, -4 }, { 10493, 10, -4 }, { -1905, 10, -4 }, { -1905, 10, -4 }, { -5659, 10, -4 }, { -5661, 10, -4 }, { 8162, 10, -4 }, { 8162, 10, -4 }, { -8405, 10, -4 }, { -8407, 10, -4 }, { 6938, 10, -4 }, { 6939, 10, -4 }, { 16486, 10, -4 }, { 16849, 10, -4 }, { 1649, 10, -3 }, { 16846, 10, -4 }, { -7768, 10, -4 }, { -8025, 10, -4 }, { -7772, 10, -4 }, { -8021, 10, -4 }, { 1283, 10, -4 }, { 1603, 10, -3 }, { 902, 10, -4 }, { 1281, 10, -4 }, { 16031, 10, -4 }, { 907, 10, -4 }, { -27381, 10, -4 }, { -27383, 10, -4 } }, z { { 4, 10, -4 }, { 4, 10, -3 }, { -44, 10, -4 }, { 42, 10, -4 }, { -37, 10, -4 }, { 45, 10, -4 }, { -28, 10, -4 }, { -15, 10, -3 }, { 144, 10, -4 }, { 61, 10, -4 }, { -62, 10, -4 }, { 18, 10, -4 }, { -21, 10, -4 }, { 13, 10, -4 }, { -21, 10, -4 }, { 37, 10, -4 }, { -38, 10, -4 }, { 11, 10, -4 }, { -15, 10, -4 }, { -9042, 10, -4 }, { 8461, 10, -4 }, { 9035, 10, -4 }, { -8469, 10, -4 }, { 909, 10, -3 }, { -8802, 10, -4 }, { -9089, 10, -4 }, { 8803, 10, -4 }, { 9023, 10, -4 }, { -149, 10, -4 }, { -872, 10, -3 }, { -9024, 10, -4 }, { 143, 10, -4 }, { 8718, 10, -4 }, { 35, 10, -4 }, { -27, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0053608F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 253619, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45693, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 16415479341811032163", "10906281 52 18338535087106162688", "10968037 39 18412825794066819501", "11401426 45 18411136952305977078", "12011746 2 18273216404615189808", "12236239 1 17967249815043806330", "12815109 37 18410575084663098405", "12838862 33 18338781373416187489", "13533116 47 17560238016221791207", "14251764 18 18409445899786847323", "15048467 5 18410573989446548356", "15196674 1 18410575084663644070", "17834076 25 18342457045098367876", "20281389 69 18187081732762526509", "20681677 155 18261109694734938299", "21150785 3 16558747927534586605", "21267235 1 18410582785539544579", "21279426 13 18121779431329367069", "23402539 116 18411132580483061118", "23559900 14 18270955851273521088", "293599 30 18410573989451888111", "300161 21 18410853261152703831", "335352 9 18410855490303956420", "34934 24 18410852165888791426", "350125 39 18410292514507430060", "3545911 37 18411136935104878948", "4325135 7 18407761430777518228", "4340502 62 16443064989119068586", "4463277 17 18410575084663260805", "5104073 3 18335699511137629728", "5486654 2 18412548730174431150", "59755656 215 18412829066689591244", "59755656 520 17095239245782456306" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35964, 10, -2 }, { 1582, 10, -2 }, { 184, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 48, 10, -2 }, { 0, 10, 0 }, { -597, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 716019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2129, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 8, 6, 5, 12, 7, 9, 3, 11, 2, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.2", "10 0.28", "11 0.28", "12 0.12", "13 0.12", "14 0.56", "15 0.56", "16 0.15", "17 0.15", "2 -0.36", "3 -0.36", "34 0.45", "35 0.45", "4 -0.53", "5 -0.53", "6 -0.57", "7 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 1 12 13 14 15 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }